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Alectinib

CAT: 0013-GTR19164164-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19164164-01Size:1 g
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Description
A potent, selective ALK inhibitor with IC50 of 1.9 nM; shows high selectivity versus KDR, KIT and MET (IC50>1,400 nM) ; exhibits anti-proliferative activity against NPM-ALK-positive cellline KARPAS-299 with IC50 of 3 nM; also inhibits mutant ALK F1174L and R1275Q with IC50 of 1 nM and 3.5 nM respectively; orally active.Lung Cancer Approved (In Vitro) :Alectinib (0-1000 nM; 2 hours; NCI-H2228 cells) treatment could prevent autophosphorylation of ALK in NCI-H2228 cells expressing EML4-ALK, and it also resulted in substantial suppression of phosphorylation of STAT3 and AKT.Alectinib (0-1000 nM; 5 days; HCC827, A549, or NCIH522 cells) treatment reduces cell activity in a dose-dependent manner. (In Vivo) :Alectinib (0.2-20 mg/kg; oral administration; once daily; for 11 days; SCID or nude mice bearing NCI-H2228 cells) treatment can result in dose-dependent tumor growth inhibition (EC50 of 0.46 mg/kg) and tumor regression. At any dose level, no differences in body weight or gross signs of toxicity are observed.
CAS Number
1256580-46-7
Product Name Alternative
CH5424802 | AF-802 | CH 5424802 | AF802 | AF 802
Field of Research
Pharmacology & Drug Discovery
Purity
>98% (HPLC)
Solubility
DMSO: 6.2 mg/mL (Need warming)
Smiles
CCC1=C (C=C2C (=C1) C (=O) C1=C (NC3=C1C=CC (=C3) C#N) C2 (C) C) N1CCC (CC1) N1CCOCC1
Molecular Formula
C30H34N4O2
Molecular Weight
482.6165
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
5H-Benzo[b]carbazole-3-carbonitrile, 9-ethyl-6,11-dihydro-6,6-dimethyl-8-[4- (4-morpholinyl) -1-piperidinyl]-11-oxo-

Chemical Information

Alectinib

Alectinib is an organic heterotetracyclic compound that is 6,6-dimethyl-5,6-dihydro-11H-benzo[b]carbazol-11-one carrying additional cyano, 4-(morpholin-4-yl)piperidin-1-yl and ethyl substituents at positions 3, 8 and 9 respectively. Used (as the hydrochloride salt) for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has a role as an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a nitrile, a member of piperidines, an organic heterotetracyclic compound, a member of morpholines and an aromatic ketone. It is a conjugate base of an alectinib(1+).

CAS Number1256580-46-7
PubChem CID49806720
IUPAC Name9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
Molecular FormulaC30H34N4O2
Molecular Weight482.6
XLogP5.2
Topological Polar Surface Area72.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count36
Formal Charge0
Complexity867
SMILES
CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C
InChI
InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
InChIKey
KDGFLJKFZUIJMX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Alectinib
CAS: 1256580-46-7
CID: 49806720
Formula: C30H34N4O2
MW: 482.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight482.6
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass482.26817634
Monoisotopic Mass482.26817634
Topological Polar Surface Area72.4 Ų
Heavy Atom Count36
Formal Charge0
Complexity867
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
abx183840-01Alectinib
TMID-0073-01Alectinib-d8
MBS3842603-01Alectinib Hydrochloride
ENZ-CHM213-0200Alectinib . hydrochloride
HY-13011S1Alectinib-d6
HY-13011A-01Alectinib (Hydrochloride)

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